N-benzyl-2,5-dichloropyrrolo[1,2-b]pyridazin-4-amine;ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate

C79H75BCl3N13O9 — CID 158480372

About N-benzyl-2,5-dichloropyrrolo[1,2-b]pyridazin-4-amine;ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate

N-benzyl-2,5-dichloropyrrolo[1,2-b]pyridazin-4-amine;ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate (PubChem CID 158480372) has the molecular formula C79H75BCl3N13O9 and a molecular weight of 1467.72 g/mol. Its IUPAC name is N-benzyl-2,5-dichloropyrrolo[1,2-b]pyridazin-4-amine;ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: N-benzyl-2,5-dichloropyrrolo[1,2-b]pyridazin-4-amine;ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
• PubChem CID: 158480372
• Molecular Formula: C79H75BCl3N13O9
• Molecular Weight: 1467.72 g/mol
• Exact Mass: 1465.50
• IUPAC Name: N-benzyl-2,5-dichloropyrrolo[1,2-b]pyridazin-4-amine;ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
• SMILES: CCOC(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4cncc(C(C)=O)c4)ccn3n2)c1.CCOC(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(Cl)ccn3n2)c1.CCOC(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.Clc1cc(NCc2ccccc2)c2c(Cl)ccn2n1
• InChI: InChI=1S/C29H25N5O3.C22H19ClN4O2.C14H20BNO4.C14H11Cl2N3/c1-3-37-29(36)24-12-23(17-31-18-24)26-13-27(32-14-20-7-5-4-6-8-20)28-25(9-10-34(28)33-26)22-11-21(19(2)35)15-30-16-22;1-2-29-22(28)17-10-16(13-24-14-17)19-11-20(21-18(23)8-9-27(21)26-19)25-12-15-6-4-3-5-7-15;1-6-18-12(17)10-7-11(9-16-8-10)15-19-13(2,3)14(4,5)20-15;15-11-6-7-19-14(11)12(8-13(16)18-19)17-9-10-4-2-1-3-5-10/h4-13,15-18,32H,3,14H2,1-2H3;3-11,13-14,25H,2,12H2,1H3;7-9H,6H2,1-5H3;1-8,17H,9H2
• InChIKey: HHLGSLKEWCWUSN-UHFFFAOYSA-N
• XLogP: 16.10
• TPSA: 253.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1467.72
LogP ≤ 5	16.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,5-dichloropyrrolo[1,2-b]pyridazin-4-amine;ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?

The IUPAC name of N-benzyl-2,5-dichloropyrrolo[1,2-b]pyridazin-4-amine;ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate (CID 158480372) is N-benzyl-2,5-dichloropyrrolo[1,2-b]pyridazin-4-amine;ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate.

What is the SMILES notation for N-benzyl-2,5-dichloropyrrolo[1,2-b]pyridazin-4-amine;ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?

The canonical SMILES for N-benzyl-2,5-dichloropyrrolo[1,2-b]pyridazin-4-amine;ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4cncc(C(C)=O)c4)ccn3n2)c1.CCOC(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(Cl)ccn3n2)c1.CCOC(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.Clc1cc(NCc2ccccc2)c2c(Cl)ccn2n1.

What is the InChIKey of N-benzyl-2,5-dichloropyrrolo[1,2-b]pyridazin-4-amine;ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?

The InChIKey is HHLGSLKEWCWUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O3.C22H19ClN4O2.C14H20BNO4.C14H11Cl2N3/c1-3-37-29(36)24-12-23(17-31-18-24)26-13-27(32-14-20-7-5-4-6-8-20)28-25(9-10-34(28)33-26)22-11-21(19(2)35)15-30-16-22;1-2-29-22(28)17-10-16(13-24-14-17)19-11-20(21-18(23)8-9-27(21)26-19)25-12-15-6-4-3-5-7-15;1-6-18-12(17)10-7-11(9-16-8-10)15-19-13(2,3)14(4,5)20-15;15-11-6-7-19-14(11)12(8-13(16)18-19)17-9-10-4-2-1-3-5-10/h4-13,15-18,32H,3,14H2,1-2H3;3-11,13-14,25H,2,12H2,1H3;7-9H,6H2,1-5H3;1-8,17H,9H2.

What are the key properties of N-benzyl-2,5-dichloropyrrolo[1,2-b]pyridazin-4-amine;ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?

N-benzyl-2,5-dichloropyrrolo[1,2-b]pyridazin-4-amine;ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate has a molecular weight of 1467.72 g/mol, XLogP of 16.10, 20 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2,5-dichloropyrrolo[1,2-b]pyridazin-4-amine;ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate is sourced from PubChem (CID 158480372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).